methyl 4-[[3-[4-(cyanomethyl)piperazin-1-yl]phenyl]amino]-3-nitro-benzoate

Systemtic Name: methyl 4-[[3-[4-(cyanomethyl)piperazin-1-yl]phenyl]amino]-3-nitro-benzoate Openeye Name: methyl 4-[3-[4-(cyanomethyl)piperazin-1-yl]anilino]-3-nitro-benzoate CAS Name: 4-[3-[4-(cyanomethyl)-1-piperazinyl]anilino]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[3-[4-(cyanomethyl)piperazin-1-yl]anilino]-3-nitrobenzoate Traditional Name: 4-[3-[4-(cyanomethyl)piperazino]anilino]-3-nitro-benzoic acid methyl ester Formula: C20H21N5O4 MolecularWeight: 395.41184

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)CC#N)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O4/c1-29-20(26)15-5-6-18(19(13-15)25(27)28)22-16-3-2-4-17(14-16)24-11-9-23(8-7-21)10-12-24/h2-6,13-14,22H,8-12H2,1H3